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Ho3GaCu2

Alexandria ALEX

Alex-ID: agm005778845 · Space group: P-3m1 (#164)

Basic Information

Formula
Ho3GaCu2
Alex-ID
agm005778845
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
256.09
ų
Cell a
4.9395
Å
Cell b
4.9395
Å
Cell c
12.1200
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3GaCu2
Ho
6.00 · 50.0%
Ga
2.00 · 16.7%
Cu
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0247
eV/atom
Formation energy
-0.3477
eV/atom
Corrected total energy
-54.3422
eV
Raw total energy
-54.3422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6226
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

HoGa HoCu

Computed at

2023-08-17 12:38:36.726345

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005778845).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005778845
data_agm005778845
_cell_length_a     4.93947
_cell_length_b     4.93947
_cell_length_c     12.11998
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       256.09001
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ho1 Ho 0.33333 0.66667 0.41629 1.00000
  Ho2 Ho 0.66667 0.33333 0.07807 1.00000
  Ho3 Ho 0.00000 0.00000 0.75644 1.00000
  Ho4 Ho 0.00000 0.00000 0.24356 1.00000
  Ho5 Ho 0.33333 0.66667 0.92193 1.00000
  Ho6 Ho 0.66667 0.33333 0.58371 1.00000
  Ga1 Ga 0.33333 0.66667 0.66852 1.00000
  Ga2 Ga 0.66667 0.33333 0.33148 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.33333 0.66667 0.16844 1.00000
  Cu3 Cu 0.66667 0.33333 0.83156 1.00000
  Cu4 Cu 0.00000 0.00000 0.00000 1.00000
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